(E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine

C16H16N2O4 — CID 6398923

IUPAC(E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
SMILESNc1c2c(nc3ccccc13)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H12N2.C4H4O4/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12;5-3(6)1-2-4(7)8/h1-2,4,6H,3,5,7H2,(H2,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZCDZQYLJJVZVOC-WLHGVMLRSA-N
MW300.31 g/mol
LogP2.02
Rot. Bonds2

About (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine

(E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine (PubChem CID 6398923) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
PubChem CID6398923
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
SMILESNc1c2c(nc3ccccc13)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H12N2.C4H4O4/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12;5-3(6)1-2-4(7)8/h1-2,4,6H,3,5,7H2,(H2,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZCDZQYLJJVZVOC-WLHGVMLRSA-N
XLogP2.02
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine?
The IUPAC name of (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine (CID 6398923) is (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine?
The canonical SMILES for (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine is Nc1c2c(nc3ccccc13)CCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine?
The InChIKey is ZCDZQYLJJVZVOC-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H12N2.C4H4O4/c13-12-8-4-1-2-6-10(8)14-11-7-3-5-9(11)12;5-3(6)1-2-4(7)8/h1-2,4,6H,3,5,7H2,(H2,13,14);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine?
(E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine has a molecular weight of 300.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine is sourced from PubChem (CID 6398923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).